CID 3613522

2-(4-bromo-3-methylphenyl)acetic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=C(C=CC(=C1)CC(=O)O)Br
InChI
InChI=1S/C9H9BrO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h2-4H,5H2,1H3,(H,11,12)
InChIKey
LHFFNLRLDVODNC-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

115
Patents

227.97859 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 139.6
[M+Na]+ 250.96781 151.3
[M-H]- 226.97131 145.0
[M+NH4]+ 246.01241 160.9
[M+K]+ 266.94175 140.3
[M+H-H2O]+ 210.97585 140.1
[M+HCOO]- 272.97679 159.7
[M+CH3COO]- 286.99244 185.3
[M+Na-2H]- 248.95326 145.6
[M]+ 227.97804 158.4
[M]- 227.97914 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe